# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.19.2-4158-
#   - file written: Fri Apr 16 11:31:47 2021
#   Inital geometry file: a 165 line input string
#   Ligand name: (2S)-2-{[(2S)-2-{[(S)-hydroxy{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}phosphoryl]amino}-4-methylpentanoyl]amino}-3-(1H-indol-3-yl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](N[P@@](O)(=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 RDF  RDF  '(2S)-2-{[(2S)-2-{[(S)-hydroxy{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}phosphoryl]amino}-4-methylpentanoyl]amino}-3-(1H-indol-3-yl)propanoic acid'  peptide  69  37  .  2019-03-22  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RDF
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 RDF  C1    C  CH1    0   0.248  51.2878  17.3922   -8.9332
 RDF  O1    O  O2     0  -0.646  51.2456  18.2217   -7.8000
 RDF  C2    C  CH1    0  -0.078  51.2879  15.9073   -8.5580
 RDF  O2    O  OH1    0  -0.666  51.5921  15.1222   -9.6896
 RDF  C3    C  CH1    0   0.009  49.9504  15.5351   -7.9121
 RDF  O3    O  OH1    0  -0.722  49.8254  14.1648   -7.6542
 RDF  C4    C  CH1    0   0.035  48.7933  15.9511   -8.8113
 RDF  O4    O  OH1    0  -0.679  47.5531  15.7598   -8.1726
 RDF  C5    C  CH1    0   0.019  48.9089  17.4291   -9.1827
 RDF  O5    O  O2     0  -0.504  50.1923  17.6906   -9.7447
 RDF  C6    C  CH3    0  -0.683  47.8800  17.8541  -10.2097
 RDF  P     P  P      0   1.313  52.6204  18.5863   -6.9466
 RDF  O1P   O  O      0  -0.786  53.7234  17.6473   -7.3468
 RDF  O2P   O  OP    -1  -0.782  52.8576  20.0649   -7.0358
 RDF  N     N  NH1    0  -0.790  51.9899  18.2377   -5.3961
 RDF  CA    C  CH1    0  -0.216  52.9573  18.0888   -4.3255
 RDF  C     C  C      0   0.559  53.8018  16.8098   -4.3981
 RDF  O     O  O      0  -0.518  55.0156  16.8320   -4.2200
 RDF  CB    C  CH2    0  -0.409  52.2465  18.1856   -2.9720
 RDF  CG    C  CH1    0  -0.260  53.1437  18.1465   -1.7334
 RDF  CD1   C  CH3    0  -0.654  54.1715  19.2734   -1.7269
 RDF  CD2   C  CH3    0  -0.651  52.2787  18.2013   -0.4776
 RDF  N1    N  NH1    0  -0.619  53.1122  15.6827   -4.5989
 RDF  CA1   C  CH1    0  -0.189  53.7001  14.3861   -4.8114
 RDF  C7    C  C      0   0.493  52.7305  13.5099   -5.6276
 RDF  O6    O  O      0  -0.613  51.5427  13.9185   -5.6965
 RDF  CB1   C  CH2    0  -0.537  54.0639  13.6929   -3.4839
 RDF  CG1   C  CR5    0   0.013  52.8870  13.4297   -2.6054
 RDF  CD11  C  CR15   0  -0.080  52.3354  14.2850   -1.6945
 RDF  CD21  C  CR56   0   0.029  52.0834  12.2427   -2.5644
 RDF  NE1   N  NR15   0  -0.693  51.2473  13.7088   -1.0975
 RDF  CE2   C  CR56   0   0.345  51.0701  12.4546   -1.6024
 RDF  CE3   C  CR16   0  -0.357  52.1353  11.0155   -3.2356
 RDF  CZ2   C  CR16   0  -0.312  50.1189  11.4810   -1.2983
 RDF  CZ3   C  CR16   0  -0.275  51.1977  10.0470   -2.9351
 RDF  CH2   C  CR16   0  -0.285  50.1982  10.2789   -1.9748
 RDF  OXT   O  OC    -1  -0.573  53.1950  12.4765   -6.1215
 RDF  H1    H  HCH1   0   0.235  52.1698  17.6074   -9.5461
 RDF  H2    H  HCH1   0   0.255  52.0978  15.7323   -7.8465
 RDF  HO2   H  HOH1   0   0.438  50.9638  15.3171  -10.3928
 RDF  H3    H  HCH1   0   0.192  49.8678  16.1205   -6.9818
 RDF  HO3   H  HOH1   0   0.457  50.4688  13.9411   -6.9375
 RDF  H4    H  HCH1   0   0.186  48.8350  15.3568   -9.7407
 RDF  HO4   H  HOH1   0   0.448  47.5602  14.8726   -7.7967
 RDF  H5    H  HCH1   0   0.220  48.7706  18.0253   -8.2718
 RDF  H61   H  HCH3   0   0.238  46.8728  17.7174   -9.8192
 RDF  H62   H  HCH3   0   0.239  47.9968  18.9084  -10.4625
 RDF  H63   H  HCH3   0   0.224  47.9706  17.2679  -11.1265
 RDF  H     H  HNH1   0   0.364  51.2456  17.5532   -5.3725
 RDF  HA    H  HCH1   0   0.253  53.6646  18.9185   -4.4072
 RDF  HB2   H  HCH2   0   0.231  51.6775  19.1211   -2.9678
 RDF  HB3   H  HCH2   0   0.221  51.5074  17.3782   -2.9024
 RDF  HG    H  HCH1   0   0.221  53.6915  17.1971   -1.7209
 RDF  HD11  H  HCH3   0   0.231  54.8564  19.2034   -2.5712
 RDF  HD12  H  HCH3   0   0.214  53.6814  20.2493   -1.7693
 RDF  HD13  H  HCH3   0   0.227  54.7711  19.2443   -0.8156
 RDF  HD21  H  HCH3   0   0.228  52.8860  18.1322    0.4263
 RDF  HD22  H  HCH3   0   0.219  51.7207  19.1397   -0.4310
 RDF  HD23  H  HCH3   0   0.220  51.5511  17.3871   -0.4526
 RDF  H6    H  HNH1   0   0.373  52.1267  15.7175   -4.8117
 RDF  HA1   H  HCH1   0   0.244  54.6234  14.5022   -5.3870
 RDF  HB21  H  HCH2   0   0.238  54.5753  12.7562   -3.7165
 RDF  HB31  H  HCH2   0   0.246  54.7901  14.3220   -2.9652
 RDF  HD1   H  HCR5   0   0.273  52.6493  15.2799   -1.4211
 RDF  HE1   H  HNR5   0   0.404  50.6913  14.1346   -0.3758
 RDF  HE3   H  HCR6   0   0.238  52.8918  10.8384   -3.9895
 RDF  HZ2   H  HCR6   0   0.255  49.3484  11.6560   -0.5579
 RDF  HZ3   H  HCR6   0   0.240  51.2270   9.0936   -3.4472
 RDF  HH2   H  HCR6   0   0.245  49.4772   9.5004   -1.7600

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 RDF  C1    O1    single    1.405  0.020  1.405
 RDF  C1    C2    single    1.531  0.020  1.531
 RDF  C1    O5    single    1.396  0.020  1.396
 RDF  C1    H1    single    0.970  0.020  1.090
 RDF  O1    P     single    1.659  0.020  1.659
 RDF  C2    O2    single    1.411  0.020  1.411
 RDF  C2    C3    single    1.531  0.020  1.531
 RDF  C2    H2    single    0.970  0.020  1.090
 RDF  O2    HO2   single    0.850  0.020  0.980
 RDF  C3    O3    single    1.400  0.020  1.400
 RDF  C3    C4    single    1.523  0.020  1.523
 RDF  C3    H3    single    0.970  0.020  1.090
 RDF  O3    HO3   single    0.850  0.020  0.980
 RDF  C4    O4    single    1.408  0.020  1.408
 RDF  C4    C5    single    1.528  0.020  1.528
 RDF  C4    H4    single    0.970  0.020  1.090
 RDF  O4    HO4   single    0.850  0.020  0.980
 RDF  C5    O5    single    1.425  0.020  1.425
 RDF  C5    C6    single    1.515  0.020  1.515
 RDF  C5    H5    single    0.970  0.020  1.090
 RDF  C6    H61   single    0.970  0.020  1.090
 RDF  C6    H62   single    0.970  0.020  1.090
 RDF  C6    H63   single    0.970  0.020  1.090
 RDF  P     O1P   deloc     1.503  0.020  1.503
 RDF  P     O2P   deloc     1.500  0.020  1.500
 RDF  N     CA    single    1.458  0.019  1.458
 RDF  N     H     single    0.860  0.020  0.860
 RDF  CA    C     single    1.525  0.021  1.525
 RDF  CA    CB    single    1.521  0.033  1.521
 RDF  CA    HA    single    0.970  0.020  0.970
 RDF  C     O     double    1.231  0.020  1.231
 RDF  CB    CG    single    1.530  0.020  1.530
 RDF  CB    HB2   single    0.970  0.020  1.090
 RDF  CB    HB3   single    0.970  0.020  1.090
 RDF  CG    CD1   single    1.525  0.020  1.525
 RDF  CG    CD2   single    1.526  0.020  1.526
 RDF  CG    HG    single    0.970  0.020  1.090
 RDF  CD1   HD11  single    0.970  0.020  1.090
 RDF  CD1   HD12  single    0.970  0.020  1.090
 RDF  CD1   HD13  single    0.970  0.020  1.090
 RDF  CD2   HD21  single    0.970  0.020  1.090
 RDF  CD2   HD22  single    0.970  0.020  1.090
 RDF  CD2   HD23  single    0.970  0.020  1.090
 RDF  N1    CA1   single    1.439  0.020  1.439
 RDF  N1    H6    single    0.860  0.020  1.020
 RDF  CA1   C7    single    1.541  0.020  1.541
 RDF  CA1   CB1   single    1.541  0.020  1.541
 RDF  CA1   HA1   single    0.970  0.020  1.090
 RDF  C7    O6    deloc     1.258  0.020  1.258
 RDF  C7    OXT   deloc     1.236  0.020  1.236
 RDF  CB1   CG1   single    1.492  0.020  1.492
 RDF  CB1   HB21  single    0.970  0.020  1.090
 RDF  CB1   HB31  single    0.970  0.020  1.090
 RDF  CG1   CD11  aromatic  1.366  0.020  1.366
 RDF  CG1   CD21  aromatic  1.434  0.020  1.434
 RDF  CD11  NE1   aromatic  1.368  0.020  1.368
 RDF  CD11  HD1   single    0.930  0.020  1.080
 RDF  CD21  CE2   aromatic  1.413  0.020  1.413
 RDF  CD21  CE3   aromatic  1.400  0.020  1.400
 RDF  NE1   CE2   aromatic  1.364  0.020  1.364
 RDF  NE1   HE1   single    0.860  0.020  1.020
 RDF  CE2   CZ2   aromatic  1.395  0.020  1.395
 RDF  CE3   CZ3   aromatic  1.381  0.020  1.381
 RDF  CE3   HE3   single    0.930  0.020  1.080
 RDF  CZ2   CH2   aromatic  1.382  0.020  1.382
 RDF  CZ2   HZ2   single    0.930  0.020  1.080
 RDF  CZ3   CH2   aromatic  1.405  0.020  1.405
 RDF  CZ3   HZ3   single    0.930  0.020  1.080
 RDF  CH2   HH2   single    0.930  0.020  1.080
 RDF  P     N     single    1.710  0.020  1.710
 RDF  C     N1    single    1.337  0.020  1.337

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 RDF  H1    C1    O5    105.35  3.000
 RDF  H1    C1    C2    109.12  3.000
 RDF  O5    C1    C2    110.48  3.000
 RDF  H1    C1    O1    111.07  3.000
 RDF  O5    C1    O1    108.61  3.000
 RDF  C2    C1    O1    112.01  3.000
 RDF  P     O1    C1    121.32  3.000
 RDF  H2    C2    C3    109.51  3.000
 RDF  H2    C2    O2    105.87  3.000
 RDF  C3    C2    O2    113.04  3.000
 RDF  H2    C2    C1    108.37  3.000
 RDF  C3    C2    C1    109.81  3.000
 RDF  O2    C2    C1    110.07  3.000
 RDF  HO2   O2    C2    109.42  3.000
 RDF  H3    C3    C4    107.23  3.000
 RDF  H3    C3    O3    110.96  3.000
 RDF  C4    C3    O3    107.95  3.000
 RDF  H3    C3    C2    106.99  3.000
 RDF  C4    C3    C2    110.37  3.000
 RDF  O3    C3    C2    113.18  3.000
 RDF  HO3   O3    C3    107.27  3.000
 RDF  H4    C4    C5    108.25  3.000
 RDF  H4    C4    O4    110.00  3.000
 RDF  C5    C4    O4    107.96  3.000
 RDF  H4    C4    C3    108.73  3.000
 RDF  C5    C4    C3    110.49  3.000
 RDF  O4    C4    C3    111.35  3.000
 RDF  HO4   O4    C4    107.19  3.000
 RDF  H5    C5    C6    108.95  3.000
 RDF  H5    C5    O5    109.95  3.000
 RDF  C6    C5    O5    107.03  3.000
 RDF  H5    C5    C4    108.31  3.000
 RDF  C6    C5    C4    112.63  3.000
 RDF  O5    C5    C4    109.96  3.000
 RDF  C5    O5    C1    116.00  3.000
 RDF  H63   C6    H62   108.38  3.000
 RDF  H63   C6    H61   108.09  3.000
 RDF  H62   C6    H61   107.67  3.000
 RDF  H63   C6    C5    111.24  3.000
 RDF  H62   C6    C5    110.84  3.000
 RDF  H61   C6    C5    110.49  3.000
 RDF  N     P     O2P   108.25  3.000
 RDF  N     P     O1P   112.63  3.000
 RDF  O2P   P     O1P   118.95  3.000
 RDF  N     P     O1     96.67  3.000
 RDF  O2P   P     O1    108.49  3.000
 RDF  O1P   P     O1    109.51  3.000
 RDF  H     N     CA    114.00  3.000
 RDF  H     N     P     115.50  3.000
 RDF  CA    N     P     116.38  3.000
 RDF  HA    CA    CB    109.00  3.000
 RDF  HA    CA    C     110.00  3.000
 RDF  CB    CA    C     110.50  1.500
 RDF  HA    CA    N     110.00  3.000
 RDF  CB    CA    N     110.40  1.500
 RDF  C     CA    N     111.00  2.800
 RDF  N1    C     O     123.20  3.000
 RDF  N1    C     CA    115.22  3.000
 RDF  O     C     CA    120.80  1.700
 RDF  HB3   CB    HB2   106.17  3.000
 RDF  HB3   CB    CG    108.97  3.000
 RDF  HB2   CB    CG    108.87  3.000
 RDF  HB3   CB    CA    108.80  3.000
 RDF  HB2   CB    CA    107.37  3.000
 RDF  CG    CB    CA    116.20  3.000
 RDF  HG    CG    CD2   107.76  3.000
 RDF  HG    CG    CD1   107.64  3.000
 RDF  CD2   CG    CD1   110.60  3.000
 RDF  HG    CG    CB    108.93  3.000
 RDF  CD2   CG    CB    109.45  3.000
 RDF  CD1   CG    CB    112.32  3.000
 RDF  HD13  CD1   HD12  107.62  3.000
 RDF  HD13  CD1   HD11  107.46  3.000
 RDF  HD12  CD1   HD11  108.01  3.000
 RDF  HD13  CD1   CG    110.74  3.000
 RDF  HD12  CD1   CG    110.94  3.000
 RDF  HD11  CD1   CG    111.89  3.000
 RDF  HD23  CD2   HD22  107.40  3.000
 RDF  HD23  CD2   HD21  107.73  3.000
 RDF  HD22  CD2   HD21  107.65  3.000
 RDF  HD23  CD2   CG    111.70  3.000
 RDF  HD22  CD2   CG    110.82  3.000
 RDF  HD21  CD2   CG    111.35  3.000
 RDF  H6    N1    CA1   113.52  3.000
 RDF  H6    N1    C     120.44  3.000
 RDF  CA1   N1    C     124.82  3.000
 RDF  HA1   CA1   CB1   107.56  3.000
 RDF  HA1   CA1   C7    108.22  3.000
 RDF  CB1   CA1   C7    110.43  3.000
 RDF  HA1   CA1   N1    109.07  3.000
 RDF  CB1   CA1   N1    111.99  3.000
 RDF  C7    CA1   N1    109.47  3.000
 RDF  OXT   C7    O6    127.20  3.000
 RDF  OXT   C7    CA1   116.78  3.000
 RDF  O6    C7    CA1   116.01  3.000
 RDF  HB31  CB1   HB21  106.50  3.000
 RDF  HB31  CB1   CG1   110.27  3.000
 RDF  HB21  CB1   CG1   110.08  3.000
 RDF  HB31  CB1   CA1   107.88  3.000
 RDF  HB21  CB1   CA1   108.23  3.000
 RDF  CG1   CB1   CA1   113.60  3.000
 RDF  CD21  CG1   CD11  105.85  3.000
 RDF  CD21  CG1   CB1   127.22  3.000
 RDF  CD11  CG1   CB1   126.92  3.000
 RDF  HD1   CD11  NE1   120.61  3.000
 RDF  HD1   CD11  CG1   129.00  3.000
 RDF  NE1   CD11  CG1   110.39  3.000
 RDF  CE3   CD21  CE2   118.98  3.000
 RDF  CE3   CD21  CG1   133.73  3.000
 RDF  CE2   CD21  CG1   107.28  3.000
 RDF  HE1   NE1   CE2   125.68  3.000
 RDF  HE1   NE1   CD11  125.07  3.000
 RDF  CE2   NE1   CD11  109.21  3.000
 RDF  CZ2   CE2   NE1   130.55  3.000
 RDF  CZ2   CE2   CD21  122.19  3.000
 RDF  NE1   CE2   CD21  107.26  3.000
 RDF  HE3   CE3   CZ3   120.75  3.000
 RDF  HE3   CE3   CD21  120.21  3.000
 RDF  CZ3   CE3   CD21  119.03  3.000
 RDF  HZ2   CZ2   CH2   121.08  3.000
 RDF  HZ2   CZ2   CE2   121.44  3.000
 RDF  CH2   CZ2   CE2   117.49  3.000
 RDF  HZ3   CZ3   CH2   119.19  3.000
 RDF  HZ3   CZ3   CE3   119.76  3.000
 RDF  CH2   CZ3   CE3   121.05  3.000
 RDF  HH2   CH2   CZ3   119.38  3.000
 RDF  HH2   CH2   CZ2   119.36  3.000
 RDF  CZ3   CH2   CZ2   121.26  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 RDF  CONST_01  CE2   NE1   CD11  CG1     0.00   0.0  0
 RDF  CONST_02  NE1   CE2   CD21  CG1     0.00   0.0  0
 RDF  CONST_03  CZ2   CE2   CD21  CG1   180.00   0.0  0
 RDF  CONST_04  CZ3   CE3   CD21  CG1   180.00   0.0  0
 RDF  CONST_05  CE2   CD21  CG1   CD11    0.00   0.0  0
 RDF  CONST_06  CE3   CD21  CG1   CD11  180.00   0.0  0
 RDF  CONST_07  CD21  CE2   NE1   CD11    0.00   0.0  0
 RDF  CONST_08  CZ2   CE2   NE1   CD11  180.00   0.0  0
 RDF  CONST_09  NE1   CD11  CG1   CD21    0.00   0.0  0
 RDF  CONST_10  CH2   CZ2   CE2   CD21    0.00   0.0  0
 RDF  CONST_11  CH2   CZ3   CE3   CD21    0.00   0.0  0
 RDF  CONST_12  CE3   CD21  CE2   NE1   180.00   0.0  0
 RDF  CONST_13  CH2   CZ2   CE2   NE1   180.00   0.0  0
 RDF  CONST_14  CZ3   CE3   CD21  CE2     0.00   0.0  0
 RDF  CONST_15  CZ3   CH2   CZ2   CE2     0.00   0.0  0
 RDF  CONST_16  CZ2   CE2   CD21  CE3     0.00   0.0  0
 RDF  CONST_17  CZ2   CH2   CZ3   CE3     0.00   0.0  0
 RDF  CONST_18  NE1   CD11  CG1   CB1   180.00   0.0  0
 RDF  CONST_19  CE2   CD21  CG1   CB1   180.00   0.0  0
 RDF  CONST_20  CE3   CD21  CG1   CB1     0.00   0.0  0
 RDF  CONST_21  HE1   NE1   CD11  CG1   180.00   0.0  0
 RDF  CONST_22  HE3   CE3   CD21  CG1     0.00   0.0  0
 RDF  CONST_23  HD1   CD11  CG1   CD21  180.00   0.0  0
 RDF  CONST_24  HZ2   CZ2   CE2   CD21  180.00   0.0  0
 RDF  CONST_25  HZ3   CZ3   CE3   CD21  180.00   0.0  0
 RDF  CONST_26  HH2   CH2   CZ2   CE2   180.00   0.0  0
 RDF  CONST_27  CA1   N1    C     CA    180.00   0.0  0
 RDF  CONST_28  CA1   N1    C     O       0.00   0.0  0
 RDF  CONST_29  H6    N1    C     CA      0.00   0.0  0
 RDF  Var_01    CD11  CG1   CB1   CA1   -86.63  30.0  2
 RDF  Var_02    O1P   P     O1    C1    -14.56  30.0  3
 RDF  Var_03    CA    N     P     O1    164.71  30.0  3
 RDF  Var_04    CD1   CG    CB    CA     58.80  30.0  3
 RDF  Var_05    HD11  CD1   CG    CB    -62.32  30.0  3
 RDF  Var_06    HD21  CD2   CG    CB    177.57  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 RDF  chir_01  C1   O1  C2   O5  negativ
 RDF  chir_02  C2   O2  C1   C3  negativ
 RDF  chir_03  C3   O3  C2   C4  negativ
 RDF  chir_04  C4   O4  C5   C3  negativ
 RDF  chir_05  C5   O5  C4   C6  positiv
 RDF  chir_07  CA   N   C    CB  positiv
 RDF  chir_08  CA1  N1  CB1  C7  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 RDF  plan-1  CB1   0.020
 RDF  plan-1  CG1   0.020
 RDF  plan-1  CD11  0.020
 RDF  plan-1  CD21  0.020
 RDF  plan-1  NE1   0.020
 RDF  plan-1  CE2   0.020
 RDF  plan-1  CE3   0.020
 RDF  plan-1  CZ2   0.020
 RDF  plan-1  CZ3   0.020
 RDF  plan-1  CH2   0.020
 RDF  plan-1  HD1   0.020
 RDF  plan-1  HE1   0.020
 RDF  plan-1  HE3   0.020
 RDF  plan-1  HZ2   0.020
 RDF  plan-1  HZ3   0.020
 RDF  plan-1  HH2   0.020
 RDF  plan-2  CA    0.020
 RDF  plan-2  C     0.020
 RDF  plan-2  O     0.020
 RDF  plan-2  N1    0.020
 RDF  plan-2  CA1   0.020
 RDF  plan-2  H6    0.020
 RDF  plan-3  CA1   0.020
 RDF  plan-3  C7    0.020
 RDF  plan-3  O6    0.020
 RDF  plan-3  OXT   0.020

